[2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate

C23H31N3O5 — CID 21175069

IUPAC[2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)COC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C23H31N3O5/c1-3-26(13-21(28)25-20-8-6-19(7-9-20)24-15(2)27)22(29)14-31-23(30)12-18-11-16-4-5-17(18)10-16/h6-9,16-18H,3-5,10-14H2,1-2H3,(H,24,27)(H,25,28)/t16-,17-,18+/m1/s1
InChIKeyDPBCGNOFTFUPSK-KURKYZTESA-N
MW429.52 g/mol
LogP2.80
Rot. Bonds9

About [2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate

[2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 21175069) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID21175069
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name[2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)COC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C23H31N3O5/c1-3-26(13-21(28)25-20-8-6-19(7-9-20)24-15(2)27)22(29)14-31-23(30)12-18-11-16-4-5-17(18)10-16/h6-9,16-18H,3-5,10-14H2,1-2H3,(H,24,27)(H,25,28)/t16-,17-,18+/m1/s1
InChIKeyDPBCGNOFTFUPSK-KURKYZTESA-N
XLogP2.80
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate with MolForge

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Related Compounds

[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932895
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174508
N-(4-acetamidophenyl)-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11914325
(2-anilino-2-oxoethyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23739831
(2-anilino-2-oxoethyl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174519
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556660
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11901437
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11937970
[2-(4-nitroanilino)-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174563
[2-(4-nitroanilino)-2-oxoethyl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932978
4-[3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-ethylamino]propanoylamino]benzamide
CID 46558459
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 7041388

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate (CID 21175069) is [2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate is CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)COC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of [2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is DPBCGNOFTFUPSK-KURKYZTESA-N. The full InChI is InChI=1S/C23H31N3O5/c1-3-26(13-21(28)25-20-8-6-19(7-9-20)24-15(2)27)22(29)14-31-23(30)12-18-11-16-4-5-17(18)10-16/h6-9,16-18H,3-5,10-14H2,1-2H3,(H,24,27)(H,25,28)/t16-,17-,18+/m1/s1.
What are the key properties of [2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 429.52 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-2-oxoethyl] 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 21175069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).